MMsINC Database Search


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MMsINC code: MMs02934097

Type: Neutral
Formula: C₂₂H₂₄N₂O₂S

SMILES:

S(=O)(=O)(NCC(Nc1ccccc1C)c1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C22H24N2O2S/c1-17-12-14-20(15-13-17)27(25,26)23-16-22(19-9-4-3-5-10-19)24-21-11-7-6-8-18(21)2/h3-15,22-24H,16H2,1-2H3/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9095 kcal/mol

Physical Properties
Molecular Weight: 380.512 g/mol	logS: -5.21595	SlogP: 4.53064	Reactive groups: 0

Topological Properties
Globularity: 0.126675	Sterimol/B1: 3.92675	Sterimol/B2: 5.02305	Sterimol/B3: 5.704
Sterimol/B4: 6.48679	Sterimol/L: 17.2758

Surface and Volume Properties
Accessible surface: 668.854	Positive charged surface: 359.463	Negative charged surface: 309.391	Volume: 375.75
Hydrophobic surface: 593.829	Hydrophilic surface: 75.025

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.